相关论文: Ab initio quantum dynamics using coupled-cluster

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…

We report on recent results for strongly frustrated quantum $J_1$-$J_2$ antiferromagnets in dimensionality d=1,2,3 obtained by the coupled cluster method (CCM). We demonstrate that the CCM in high orders of approximation allows us to…

We address binary classification using neural ordinary differential equations from the perspective of simultaneous control of $N$ data points. We consider a single-neuron architecture with parameters fixed as piecewise constant functions of…

We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…

The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

The theory of quantum computation can be constructed from the abstract study of anyonic systems. In mathematical terms, these are unitary topological modular functors. They underlie the Jones polynomial and arise in Witten-Chern-Simons…

The (T) and [T] perturbative corrections are derived for multicomponent coupled-cluster theory with single and double excitations (CCSD). Benchmarking shows that multicomponent CCSD methods that include the perturbative corrections are more…

The dynamical cluster approximation (DCA) is a quantum cluster extension to the single-site dynamical mean-field theory that incorporates spatially nonlocal dynamic correlations systematically and nonperturbatively. The DCA$^+$ algorithm…

Kubo formula is used to get the d.c conductance of a statistical ensemble of two-dimensional clusters of the square lattice in the presence of standard diagonal disorder, a uniform magnetic field and random magnetic fluxes. Working within a…

The study of out-of-equilibrium quantum many-body dynamics remains one of the most exciting research frontiers of physics, standing at the crossroads of our understanding of complex quantum phenomena and the realization of quantum…

The U.S. power grid is undergoing a major paradigm shift with the increased development of renewable generators, electric vehicles, and data centers. In response to this growing need, the U.S. has ramped up the construction of…

In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as $O(N^5)$ for local energy evaluation by treating the Coupled Cluster Singles and Doubles (CCSD) trial wavefunctions…

Cardinality-constrained binary optimization is a fundamental computational primitive with broad applications in machine learning, finance, and scientific computing. In this work, we introduce a Grover-based quantum algorithm that exploits…

The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…

A space-time collocation method (STCM) using asymptotically-constant basis functions is proposed and applied to the quantum Hamiltonian constraint for a loop-quantized treatment of the Schwarzschild interior. Canonically, these descriptions…

We show how the highly accurate and efficient Constant Perturbation (CP) technique for steady-state Schr\"odinger problems can be used in the solution of time-dependent Schr\"odinger problems with explicitly time-dependent Hamiltonians,…

The simulation of strongly correlated electron systems remains a formidable challenge. Certain experimentally relevant dynamical response functions are especially difficult to calculate, due to issues of finite-size effects and the ill…

Atomic nuclei can exhibit shape coexistence and multi-reference physics that enters in their ground states, and to accurately capture the ensuing correlations and entanglement is challenging. We address this problem by applying…

We discuss reduced-scaling strategies employing recently introduced sub-system embedding sub-algebras coupled-cluster formalism (SES-CC) to describe many-body systems. These strategies utilize properties of the SES-CC formulations where the…